Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016612

Phytochemical name: Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, chloride, (R)-

Synonymous chemical names:
magnocurarine chloride

External chemical identifiers:
CID:CID_53265

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Chemical structure information

SMILES:
COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C.[Cl-]

InChI:
InChI=1S/C19H23NO3.ClH/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13;/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22);1H/t17-;/m1./s1

InChIKey:
VPFXIJWKEYUDJZ-UNTBIKODSA-N

DeepSMILES:
COcccCC[N+][C@@H]c6cc%10O))))Ccccccc6))O)))))))C)C.[Cl-]

Functional groups:
cOC, C[N+](C)(C)C, cO, [Cl-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2[NH2+]CCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP-Likeness score: 1.592

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Chemical structure download